(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide

C21H22FN3OS — CID 9378088

IUPAC(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1F)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H22FN3OS/c1-14(20(26)23-17-9-3-2-8-16(17)22)25-12-6-7-15(13-25)21-24-18-10-4-5-11-19(18)27-21/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,23,26)/t14-,15-/m0/s1
InChIKeyWFWCYMXIJRHOSZ-GJZGRUSLSA-N
MW383.49 g/mol
LogP4.64
Rot. Bonds4

About (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide

(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 9378088) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
PubChem CID9378088
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1F)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H22FN3OS/c1-14(20(26)23-17-9-3-2-8-16(17)22)25-12-6-7-15(13-25)21-24-18-10-4-5-11-19(18)27-21/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,23,26)/t14-,15-/m0/s1
InChIKeyWFWCYMXIJRHOSZ-GJZGRUSLSA-N
XLogP4.64
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9388388
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 25445713
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9390358
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8651828
(2S)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482222
(2R)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 25482213
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9389084
N-(2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543632
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 78819026
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-carbamoylpropanamide
CID 9336787
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
2-[(1R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135928225

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide (CID 9378088) is (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide is C[C@@H](C(=O)Nc1ccccc1F)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is WFWCYMXIJRHOSZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-14(20(26)23-17-9-3-2-8-16(17)22)25-12-6-7-15(13-25)21-24-18-10-4-5-11-19(18)27-21/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,23,26)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide?
(2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 383.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 9378088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).